(7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene)acetamide

Base Information

• Chemical Name: (7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene)acetamide
• CAS No.: 112634-60-3
• Molecular Formula: C₁₇H₁₃ClFN₃O
• Molecular Weight: 329.761
• Mol file: 112634-60-3.mol

Synonyms:BRN 5113407;(7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene)acetamide;Acetamide, 2-(7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-ylidene)-;112634-60-3;LS-8553

Chemical Property of (7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene)acetamide

Chemical Property:

• Vapor Pressure: 5.22E-11mmHg at 25°C
• Boiling Point: 522.4°Cat760mmHg
• Flash Point: 269.7°C
• Density: 1.39g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 329.0731179
• Heavy Atom Count: 23
• Complexity: 522

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=CC(=O)N)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
• Isomeric SMILES: C1/C(=C\C(=O)N)/NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F

Technology Process of (7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene)acetamide

There total 6 articles about (7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene)acetamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 42.0%

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetamide (112634-53-4) → <7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene>acetamide (112634-60-3)

Guidance literature:

With manganese(IV) oxide; In 1,2-dichloro-ethane; for 5h; Heating;

DOI:10.1002/jhet.5570240327

Reference yield:

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid methyl ester (112634-51-2) → <7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene>acetamide (112634-60-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / 25percent (v/v) ammonia in methanol / methanol / 17 h / 100 °C / in a steel bomb

2: 42 percent / act. MnO₂ / 1,2-dichloro-ethane / 5 h / Heating

With manganese(IV) oxide; ammonia methyl alcohol; In methanol; 1,2-dichloro-ethane;

DOI:10.1002/jhet.5570240327

Reference yield:

7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidenecyanoacetic acid (112661-97-9) → <7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene>acetamide (112634-60-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / xylene / 0.5 h / Heating

2: 78 percent / conc. H₂SO₄ / Ambient temperature; overnight

With sulfuric acid; In xylene;

DOI:10.1002/jhet.5570240327

upstream raw materials:

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetamide

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid methyl ester

7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidenecyanoacetic acid

7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidenecyanoacetic acid t-butyl ester